6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine

C42H36F3N7O2 — CID 67127658

IUPAC6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(O)cn3)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C22H18F3N3O.C20H18N4O/c1-13-2-9-17-18-11-15(12-27-20(18)21(26)28-19(17)10-13)4-3-14-5-7-16(8-6-14)29-22(23,24)25;1-12-2-7-16-17-9-13(3-4-14-5-6-15(25)11-22-14)10-23-19(17)20(21)24-18(16)8-12/h2,5-12H,3-4H2,1H3,(H2,26,28);2,5-11,25H,3-4H2,1H3,(H2,21,24)
InChIKeyFXBNPSJRHIJVKA-UHFFFAOYSA-N
MW727.79 g/mol
LogP8.92
Rot. Bonds7

About 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine

6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine (PubChem CID 67127658) has the molecular formula C42H36F3N7O2 and a molecular weight of 727.79 g/mol. Its IUPAC name is 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine
PubChem CID67127658
Molecular FormulaC42H36F3N7O2
Molecular Weight727.79 g/mol
Exact Mass727.29
IUPAC Name6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(O)cn3)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C22H18F3N3O.C20H18N4O/c1-13-2-9-17-18-11-15(12-27-20(18)21(26)28-19(17)10-13)4-3-14-5-7-16(8-6-14)29-22(23,24)25;1-12-2-7-16-17-9-13(3-4-14-5-6-15(25)11-22-14)10-23-19(17)20(21)24-18(16)8-12/h2,5-12H,3-4H2,1H3,(H2,26,28);2,5-11,25H,3-4H2,1H3,(H2,21,24)
InChIKeyFXBNPSJRHIJVKA-UHFFFAOYSA-N
XLogP8.92
TPSA145.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.79
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine (CID 67127658) is 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine is Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(O)cn3)cc12.Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
The InChIKey is FXBNPSJRHIJVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O.C20H18N4O/c1-13-2-9-17-18-11-15(12-27-20(18)21(26)28-19(17)10-13)4-3-14-5-7-16(8-6-14)29-22(23,24)25;1-12-2-7-16-17-9-13(3-4-14-5-6-15(25)11-22-14)10-23-19(17)20(21)24-18(16)8-12/h2,5-12H,3-4H2,1H3,(H2,26,28);2,5-11,25H,3-4H2,1H3,(H2,21,24).
What are the key properties of 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine?
6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine has a molecular weight of 727.79 g/mol, XLogP of 8.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethyl]pyridin-3-ol;8-methyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 67127658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).